CID 44660

4-bromo-4,4-dinitro-1-phenylbutane-1,2-diol

Structural Information

Molecular Formula
C10H11BrN2O6
SMILES
C1=CC=C(C=C1)C(C(CC([N+](=O)[O-])([N+](=O)[O-])Br)O)O
InChI
InChI=1S/C10H11BrN2O6/c11-10(12(16)17,13(18)19)6-8(14)9(15)7-4-2-1-3-5-7/h1-5,8-9,14-15H,6H2
InChIKey
DNXJJIZZMJTTAV-UHFFFAOYSA-N
Compound name
4-bromo-4,4-dinitro-1-phenylbutane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.98004 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.98732 166.5
[M+Na]+ 356.96926 172.0
[M-H]- 332.97276 169.4
[M+NH4]+ 352.01386 179.7
[M+K]+ 372.94320 154.3
[M+H-H2O]+ 316.97730 173.2
[M+HCOO]- 378.97824 183.6
[M+CH3COO]- 392.99389 188.1
[M+Na-2H]- 354.95471 174.7
[M]+ 333.97949 180.5
[M]- 333.98059 180.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.